27126-93-8

3,5-双三氟甲基苯腈(27126-93-8)质谱(MS)

产品名称:3,5-双三氟甲基苯腈

CAS:27126-93-8

分子式:C9H3F6N

分子量: 239.12

InChI:InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H

InChIKey: CZKHHAOIHXHOSR-UHFFFAOYSA-N

Smiles:C(#N)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-9962          
3,5-bis(trifluoromethyl)benzonitrile
C9H3F6N             (Mass of molecular ion:    239)

   Source Temperature: 240 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      28.0       1.2
      31.0       2.7
      38.0       1.1
      50.0       4.6
      51.0       2.0
      57.0       1.9
      69.0      13.3
      74.0       2.8
      75.0      11.2
      76.0       1.6
      87.0       1.4
      88.0       1.1
      93.0       2.0
      94.0       1.0
      99.0       5.8
     100.0       6.4
     101.0       1.5
     119.0       1.7
     120.0       5.0
     123.0       1.0
     124.0       1.6
     125.0       1.1
     139.0       7.1
     143.0       4.6
     144.0       1.5
     150.0       5.9
     151.0       3.3
     163.0       1.4
     168.0       1.2
     169.0       4.1
     170.0      64.3
     171.0       5.9
     188.0       4.7
     189.0      27.2
     190.0       2.5
     213.0       2.0
     219.0       1.8
     220.0      57.5
     221.0       5.9
     238.0       5.6
     239.0     100.0
     240.0      10.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₃ F₆ N	0.05 ml : 0.5 ml CDCl₃
3,5-bis(trifluoromethyl)benzonitrile

    Assign.     Shift(ppm)

      A             8.173
      B             8.151

     Hz     ppm     Int.

   3266.72   8.174    970
   3266.24   8.173   1000
   3257.81   8.152    462

in CDCl3

liquid film

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